1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid

C28H32O7 — CID 57281049

About 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid

1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid (PubChem CID 57281049) has the molecular formula C28H32O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid
• PubChem CID: 57281049
• Molecular Formula: C28H32O7
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.21
• IUPAC Name: 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid
• SMILES: CCCc1c(OCC(O)COc2c(C(=O)O)ccc3cccc(CCC)c23)ccc(C(C)=O)c1O
• InChI: InChI=1S/C28H32O7/c1-4-7-18-9-6-10-19-11-12-23(28(32)33)27(25(18)19)35-16-20(30)15-34-24-14-13-21(17(3)29)26(31)22(24)8-5-2/h6,9-14,20,30-31H,4-5,7-8,15-16H2,1-3H3,(H,32,33)
• InChIKey: ZVSWJFLOFCBEQF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid?

The IUPAC name of 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid (CID 57281049) is 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid.

What is the SMILES notation for 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid?

The canonical SMILES for 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid is CCCc1c(OCC(O)COc2c(C(=O)O)ccc3cccc(CCC)c23)ccc(C(C)=O)c1O.

What is the InChIKey of 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid?

The InChIKey is ZVSWJFLOFCBEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7/c1-4-7-18-9-6-10-19-11-12-23(28(32)33)27(25(18)19)35-16-20(30)15-34-24-14-13-21(17(3)29)26(31)22(24)8-5-2/h6,9-14,20,30-31H,4-5,7-8,15-16H2,1-3H3,(H,32,33).

What are the key properties of 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid?

1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 57281049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).